CID 5354448

Isopropyl styryl ketone

Structural Information

Molecular Formula

C₁₂H₁₄O

SMILES

CC(C)C(=O)/C=C/C1=CC=CC=C1

InChI

InChI=1S/C12H14O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+

InChIKey

CAXIQKXPSQYDIR-CMDGGOBGSA-N

Compound name

(E)-4-methyl-1-phenylpent-1-en-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 111
Patents: 174.10446 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	175.11174	140.0
[M+Na]+	197.09368	152.4
[M+NH4]+	192.13828	148.4
[M+K]+	213.06762	145.5
[M-H]-	173.09718	142.0
[M+Na-2H]-	195.07913	146.6
[M]+	174.10391	142.2
[M]-	174.10501	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe